1-(6-fluoro-4-methylquinazolin-2-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]piperidin-4-amine

• ChemBase编号: 342333
• 分子式: C25H27FN6
• 平均质量: 430.5204832
• 单一同位素质量: 430.22812311
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NC(Cn2nccc2)c2ccccc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C25H27FN6/c1-18-22-16-20(26)8-9-23(22)30-25(28-18)31-14-10-21(11-15-31)29-24(17-32-13-5-12-27-32)19-6-3-2-4-7-19/h2-9,12-13,16,21,24,29H,10-11,14-15,17H2,1H3
• InChIKey: VJGQOVTTWUAPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0368061
• LogD (pH = 7.4): 2.3922982
• Log P: 4.1435437
• 摩尔折射率: 135.4146 cm^3
• 极化性: 48.204746 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.95
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6